Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=c1c2c([nH]n1-c1cc(OC(F)F)c(Cl)cc1F)CCCC2
InChiKey
LENWTNNZICWZHN-UHFFFAOYSA-N
Route Signature
8423ce6e262e087ebc1ea725929f8e4d82815ab7f91119aa1a364c089f394a48
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d0r019ha8ddachq683q",
"signature": "deb5cdc5b2f96808505a31f4e3874bf2750ff12e754091d2b35a9bf21a3c2155",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0d0q019ea8ddo9k9qalz",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04014",
"moleculeId": "xzc3dlwwsecf48mvd4buhid5",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xzc3dlwwsecf48mvd4buhid5",
"inchikey": "LENWTNNZICWZHN-UHFFFAOYSA-N",
"smiles": "O=c1c2c([nH]n1-c1cc(OC(F)F)c(Cl)cc1F)CCCC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0d0r019ia8ddtlj5uoft",
"routeId": "cmisc0d0r019ha8ddachq683q",
"moleculeId": "xzc3dlwwsecf48mvd4buhid5",
"parentId": null,
"reactionStepId": "y8knhqlng6kmx3ooi8bgwn5t",
"isLeaf": false,
"molecule": {
"id": "xzc3dlwwsecf48mvd4buhid5",
"inchikey": "LENWTNNZICWZHN-UHFFFAOYSA-N",
"smiles": "O=c1c2c([nH]n1-c1cc(OC(F)F)c(Cl)cc1F)CCCC2"
},
"reactionStep": {
"id": "y8knhqlng6kmx3ooi8bgwn5t",
"reactionHash": "f08de0c4b726b5a9a9a717c91447c5e9c9a702ce8afe879a446777dd997cd9cc",
"template": null,
"metadata": "{\"ID\":\"US04695312;;165481\",\"rsmi\":\"CCO[C:2](=[O:1])[CH:4]1[C:3](=O)[CH2:8][CH2:7][CH2:6][CH2:5]1.[NH2:9][NH:10][c:11]1[c:12]([F:13])[cH:14][c:15]([Cl:16])[c:17]([O:18][CH:19]([F:20])[F:21])[cH:22]1>Cc1ccccc1.ClC(Cl)Cl.O>[O:1]=[c:2]1[c:3]2[c:4]([nH:9][n:10]1-[c:11]1[c:12]([F:13])[cH:14][c:15]([Cl:16])[c:17]([O:18][CH:19]([F:20])[F:21])[cH:22]1)[CH2:5][CH2:6][CH2:7][CH2:8]2\"}"
},
"children": [
{
"id": "cmisc0d0s019ja8ddf7rfa2zv",
"routeId": "cmisc0d0r019ha8ddachq683q",
"moleculeId": "kx7icc8wfudkdih3ync1dsen",
"parentId": "cmisc0d0r019ia8ddtlj5uoft",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kx7icc8wfudkdih3ync1dsen",
"inchikey": "FGSGHBPKHFDJOP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCCCC1=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d0s019ka8ddnrk2lj9v",
"routeId": "cmisc0d0r019ha8ddachq683q",
"moleculeId": "cd43du6p791qdxsm3iuoi6qf",
"parentId": "cmisc0d0r019ia8ddtlj5uoft",
"reactionStepId": "i0639euftsq5polaok31vbny",
"isLeaf": false,
"molecule": {
"id": "cd43du6p791qdxsm3iuoi6qf",
"inchikey": "PMPPQLFABJEMBD-UHFFFAOYSA-N",
"smiles": "NNc1cc(OC(F)F)c(Cl)cc1F"
},
"reactionStep": {
"id": "i0639euftsq5polaok31vbny",
"reactionHash": "732badefe1ed475b4bafe30d31ef07fee00c58594a2840a0e9533847a09efc4b",
"template": null,
"metadata": "{\"ID\":\"US04695312;;165480\",\"rsmi\":\"O=[N:1]O.[NH2:2][c:3]1[c:4]([F:5])[cH:6][c:7]([Cl:8])[c:9]([O:10][CH:11]([F:12])[F:13])[cH:14]1>Cl.ClC(Cl)Cl.O.[Na+].[Na+].O>[NH2:1][NH:2][c:3]1[c:4]([F:5])[cH:6][c:7]([Cl:8])[c:9]([O:10][CH:11]([F:12])[F:13])[cH:14]1\"}"
},
"children": [
{
"id": "cmisc0d0s019la8ddicejzffl",
"routeId": "cmisc0d0r019ha8ddachq683q",
"moleculeId": "ffzu0wfkaxylgk30yaxlaiy5",
"parentId": "cmisc0d0s019ka8ddnrk2lj9v",
"reactionStepId": "qhxkrx2dxqs6o06tszp4k3v0",
"isLeaf": false,
"molecule": {
"id": "ffzu0wfkaxylgk30yaxlaiy5",
"inchikey": "PTHNSFLXVRTKDL-UHFFFAOYSA-N",
"smiles": "Nc1cc(OC(F)F)c(Cl)cc1F"
},
"reactionStep": {
"id": "qhxkrx2dxqs6o06tszp4k3v0",
"reactionHash": "3060be9b9a020f5517a255f4380c9064d648a2f60b317b8e9673640c10fcf536",
"template": null,
"metadata": "{\"ID\":\"US04695312;;165479\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]([F:4])[cH:5][c:6]([Cl:7])[c:8]([O:9][CH:10]([F:11])[F:12])[cH:13]1>CCO.Cl.ClC(Cl)Cl.[Na+].O>[NH2:1][c:2]1[c:3]([F:4])[cH:5][c:6]([Cl:7])[c:8]([O:9][CH:10]([F:11])[F:12])[cH:13]1\"}"
},
"children": [
{
"id": "cmisc0d0s019na8ddesvzzhzd",
"routeId": "cmisc0d0r019ha8ddachq683q",
"moleculeId": "p1omtv1mfbrugrdi81e1p0vz",
"parentId": "cmisc0d0s019la8ddicejzffl",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "p1omtv1mfbrugrdi81e1p0vz",
"inchikey": "INFPUXZKLSEHRC-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(OC(F)F)c(Cl)cc1F"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0d0s019ma8ddqqh77ls5",
"routeId": "cmisc0d0r019ha8ddachq683q",
"moleculeId": "eim8uhc81su40lvbk2d1krnl",
"parentId": "cmisc0d0s019ka8ddnrk2lj9v",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "eim8uhc81su40lvbk2d1krnl",
"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-N",
"smiles": "[O-]N=[OH+]"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}